Showing NP-Card for Minutissamide B (NP0010142)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:45:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:05:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010142 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Minutissamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Minutissamide B is found in Anabaena minutissima. Based on a literature review very few articles have been published on 2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-3-[(2S)-10-chlorodecan-2-yl]-10,16-diethylidene-1,4,5,8,11,14,17,20,23-nonahydroxy-13,19-bis[(C-hydroxycarbonimidoyl)methyl]-25-[(1R)-1-hydroxyethyl]-22,27-dimethyl-26,29-dioxo-7-(propan-2-yl)-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-28-yl]ethanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010142 (Minutissamide B)
Mrv1652307012121313D
162163 0 0 0 0 999 V2000
-9.5812 4.3974 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 4.2055 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5353 3.1922 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 3.1223 -1.5729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 2.9915 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 2.1083 -2.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 3.7095 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8490 4.7479 0.3749 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4965 5.8196 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 6.8749 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 5.8352 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 4.2561 -1.2735 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 5.2719 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 6.2324 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 5.2822 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 6.4683 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 7.7355 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 4.1297 1.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 3.0388 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 1.8782 0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 2.9544 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7086 4.2134 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0104 4.9687 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 5.0759 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 2.2807 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 1.3260 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 1.5737 -2.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 0.0255 -1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8218 -0.1029 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -0.3725 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4649 -0.5643 -0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8137 -1.0160 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 0.7060 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4517 0.7413 1.7002 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9129 0.5775 1.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6049 1.6761 0.8180 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0783 1.4129 0.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7313 1.3604 2.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1976 1.0998 1.9866 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9479 2.1281 1.2072 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6713 1.6140 1.1757 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -1.4295 -2.4280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 -2.5880 -2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 -2.7083 -3.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -3.7225 -1.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8900 -4.2059 -0.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6922 -4.7100 -2.1589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6521 -5.1122 -3.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3841 -4.9100 -2.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 -5.5660 -2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 -5.9286 -3.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 -5.8720 -1.2995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9438 -7.1404 -0.7092 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2567 -7.6195 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -7.2788 1.7745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -8.3389 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -6.1402 -1.6405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -7.1647 -2.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 -5.4785 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 -5.5180 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 -4.7548 0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3911 -5.0893 1.0604 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3899 -6.6227 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -4.6054 2.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -3.3475 0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -2.2448 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 -1.4495 1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -1.8443 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3161 -2.4906 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -1.9710 0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2276 -1.1505 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4030 -1.6142 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1322 0.3438 0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2334 0.8397 1.7839 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8150 0.4929 3.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 0.8186 4.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -0.1054 3.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4280 0.9692 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7786 2.3112 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4258 2.8576 1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2047 3.4649 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3154 5.1003 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3158 4.8816 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 3.1782 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 2.9683 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5311 4.2342 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 5.2129 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0493 7.3012 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 7.2243 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 3.8640 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9871 6.5309 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 8.5177 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 7.5864 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 8.0792 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 4.1017 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 2.3177 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 3.8371 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 4.9992 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 6.0509 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 4.5898 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 6.0423 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 4.5627 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 5.3333 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 2.5561 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 -0.7133 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 -1.0277 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 0.5852 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -1.3425 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2276 -1.8389 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7105 -1.5875 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5293 -0.2290 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 1.5047 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 1.1758 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 1.7482 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 0.0172 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 0.7343 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 -0.3876 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2189 1.8434 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4926 2.6513 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5320 2.2767 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3504 0.5100 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3205 0.5199 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6150 2.3215 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3117 0.0881 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6787 1.0233 2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8482 3.1065 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5605 2.1447 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 -1.2922 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -3.5468 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -5.0993 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 -3.5175 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 -5.6301 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -3.9626 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 -6.1550 -3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 -4.4863 -4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 -5.1140 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -6.8960 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 -7.9261 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 -7.4794 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 -6.8132 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 -6.7132 -3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -7.6978 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4610 -7.8502 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 -5.2200 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 -4.8474 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 -6.9892 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 -6.9255 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3742 -6.9599 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9848 -4.6572 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 -3.1356 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -0.7297 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 -3.3969 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 -2.7855 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 -1.7970 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -2.7693 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6775 0.4369 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 1.9554 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2288 0.4104 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9957 0.0945 5.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 1.7860 4.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2225 0.2575 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
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7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
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16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
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25 26 1 0 0 0 0
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49 50 1 0 0 0 0
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54 56 2 0 0 0 0
52 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
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61 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
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70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
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75 77 2 0 0 0 0
73 78 1 0 0 0 0
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79 3 1 0 0 0 0
49 45 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
4 85 1 0 0 0 0
7 86 1 1 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
12 91 1 0 0 0 0
16 92 1 0 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 0 0 0 0
21 97 1 1 0 0 0
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30108 1 6 0 0 0
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76161 1 0 0 0 0
78162 1 0 0 0 0
M END
3D MOL for NP0010142 (Minutissamide B)
RDKit 3D
162163 0 0 0 0 0 0 0 0999 V2000
-9.5812 4.3974 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 4.2055 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5353 3.1922 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 3.1223 -1.5729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 2.9915 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 2.1083 -2.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 3.7095 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8490 4.7479 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 5.8196 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 6.8749 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 5.8352 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 4.2561 -1.2735 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 5.2719 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 6.2324 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 5.2822 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 6.4683 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 7.7355 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 4.1297 1.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 3.0388 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 1.8782 0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 2.9544 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7086 4.2134 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0104 4.9687 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 5.0759 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 2.2807 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 1.3260 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 1.5737 -2.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 0.0255 -1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8218 -0.1029 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -0.3725 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4649 -0.5643 -0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8137 -1.0160 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 0.7060 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 0.7413 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9129 0.5775 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6049 1.6761 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0783 1.4129 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7313 1.3604 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1976 1.0998 1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9479 2.1281 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6713 1.6140 1.1757 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -1.4295 -2.4280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 -2.5880 -2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 -2.7083 -3.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -3.7225 -1.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2567 -7.6195 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4926 2.6513 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5320 2.2767 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3504 0.5100 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3205 0.5199 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6150 2.3215 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3117 0.0881 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6787 1.0233 2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8482 3.1065 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5605 2.1447 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 -1.2922 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2225 0.2575 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 2 0
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15 16 2 0
16 17 1 0
15 18 1 0
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49 50 1 0
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12 91 1 0
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21 97 1 1
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30108 1 6
31109 1 1
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40127 1 0
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70156 1 0
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74158 1 0
74159 1 0
76160 1 0
76161 1 0
78162 1 0
M END
3D SDF for NP0010142 (Minutissamide B)
Mrv1652307012121313D
162163 0 0 0 0 999 V2000
-9.5812 4.3974 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 4.2055 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5353 3.1922 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1949 3.7095 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4965 5.8196 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 6.8749 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 5.8352 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2113 5.2719 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 6.2324 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 5.2822 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 6.4683 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 7.7355 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3909 3.0388 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 1.8782 0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 2.9544 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7086 4.2134 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0104 4.9687 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 5.0759 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 2.2807 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 1.3260 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1329 0.0255 -1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5126 -0.3725 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.5992 0.7060 0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4517 0.7413 1.7002 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9129 0.5775 1.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6049 1.6761 0.8180 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0783 1.4129 0.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7313 1.3604 2.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1976 1.0998 1.9866 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9479 2.1281 1.2072 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6713 1.6140 1.1757 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -1.4295 -2.4280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 -2.5880 -2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 -2.7083 -3.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -3.7225 -1.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8900 -4.2059 -0.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6922 -4.7100 -2.1589 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6521 -5.1122 -3.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3841 -4.9100 -2.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 -5.5660 -2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 -5.9286 -3.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 -5.8720 -1.2995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9438 -7.1404 -0.7092 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2567 -7.6195 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3161 -2.4906 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -1.9710 0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2276 -1.1505 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4030 -1.6142 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1322 0.3438 0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2334 0.8397 1.7839 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8150 0.4929 3.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 0.8186 4.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -0.1054 3.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0598 5.2129 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7016 7.2243 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 3.8640 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9871 6.5309 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9322 7.5864 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4026 4.1017 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 2.3177 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 3.8371 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 4.9992 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 6.0509 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 4.5898 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 6.0423 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 4.5627 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 5.3333 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 2.5561 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 -0.7133 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 -1.0277 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 0.5852 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -1.3425 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2276 -1.8389 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5293 -0.2290 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 1.5047 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 1.1758 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 1.7482 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 0.0172 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 0.7343 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3504 0.5100 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.3117 0.0881 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6787 1.0233 2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8482 3.1065 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5605 2.1447 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 -1.2922 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -3.5468 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -5.0993 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3380 -4.8474 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9957 0.0945 5.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2225 0.2575 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
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54 56 2 0 0 0 0
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61 62 1 0 0 0 0
62 63 1 0 0 0 0
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61 65 1 0 0 0 0
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73 74 1 0 0 0 0
74 75 1 0 0 0 0
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75 77 2 0 0 0 0
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49 45 1 0 0 0 0
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1 82 1 0 0 0 0
1 83 1 0 0 0 0
2 84 1 0 0 0 0
4 85 1 0 0 0 0
7 86 1 1 0 0 0
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12 91 1 0 0 0 0
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17 93 1 0 0 0 0
17 94 1 0 0 0 0
17 95 1 0 0 0 0
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21 97 1 1 0 0 0
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23100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
25105 1 0 0 0 0
28106 1 6 0 0 0
29107 1 0 0 0 0
30108 1 6 0 0 0
31109 1 1 0 0 0
32110 1 0 0 0 0
32111 1 0 0 0 0
32112 1 0 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
34115 1 0 0 0 0
34116 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
36119 1 0 0 0 0
36120 1 0 0 0 0
37121 1 0 0 0 0
37122 1 0 0 0 0
38123 1 0 0 0 0
38124 1 0 0 0 0
39125 1 0 0 0 0
39126 1 0 0 0 0
40127 1 0 0 0 0
40128 1 0 0 0 0
42129 1 0 0 0 0
45130 1 1 0 0 0
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46132 1 0 0 0 0
47133 1 0 0 0 0
47134 1 0 0 0 0
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52137 1 1 0 0 0
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53139 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
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61145 1 1 0 0 0
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63147 1 0 0 0 0
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63149 1 0 0 0 0
64150 1 0 0 0 0
65151 1 0 0 0 0
68152 1 6 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
70156 1 0 0 0 0
73157 1 6 0 0 0
74158 1 0 0 0 0
74159 1 0 0 0 0
76160 1 0 0 0 0
76161 1 0 0 0 0
78162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010142
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Cl)C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H82ClN13O15/c1-9-29-43(72)59-31(22-35(53)67)45(74)56-27(6)42(71)63-40(28(7)66)51(80)64(8)34(24-37(55)69)50(79)65-21-17-19-33(65)47(76)62-39(26(5)18-15-13-11-12-14-16-20-52)41(70)49(78)61-38(25(3)4)48(77)58-30(10-2)44(73)60-32(23-36(54)68)46(75)57-29/h9-10,25-28,31-34,38-41,66,70H,11-24H2,1-8H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,56,74)(H,57,75)(H,58,77)(H,59,72)(H,60,73)(H,61,78)(H,62,76)(H,63,71)/b29-9+,30-10+/t26-,27+,28+,31-,32-,33-,34-,38-,39+,40-,41+/m0/s1
> <INCHI_KEY>
BVPWTFZHTABZAH-IXKBYUEASA-N
> <FORMULA>
C51H82ClN13O15
> <MOLECULAR_WEIGHT>
1152.74
> <EXACT_MASS>
1151.5741867
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
118.91365848506558
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2S)-10-chlorodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1R)-1-hydroxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide
> <ALOGPS_LOGP>
1.14
> <JCHEM_LOGP>
-4.985987428666666
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.822030117239203
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.36064276525534
> <JCHEM_PKA_STRONGEST_BASIC>
-3.862094926651106
> <JCHEM_POLAR_SURFACE_AREA>
443.14999999999986
> <JCHEM_REFRACTIVITY>
288.4205000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.14e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2S)-10-chlorodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1R)-1-hydroxyethyl]-7-isopropyl-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010142 (Minutissamide B)
RDKit 3D
162163 0 0 0 0 0 0 0 0999 V2000
-9.5812 4.3974 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 4.2055 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5353 3.1922 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 3.1223 -1.5729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 2.9915 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 2.1083 -2.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 3.7095 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8490 4.7479 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 5.8196 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 6.8749 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 5.8352 -1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 4.2561 -1.2735 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 5.2719 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 6.2324 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 5.2822 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 6.4683 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 7.7355 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 4.1297 1.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 3.0388 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 1.8782 0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 2.9544 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7086 4.2134 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0104 4.9687 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2462 5.0759 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 2.2807 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 1.3260 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 1.5737 -2.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 0.0255 -1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8218 -0.1029 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -0.3725 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4649 -0.5643 -0.2586 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8137 -1.0160 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 0.7060 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 0.7413 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9129 0.5775 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6049 1.6761 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0783 1.4129 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7313 1.3604 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1976 1.0998 1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9479 2.1281 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6713 1.6140 1.1757 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -1.4295 -2.4280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 -2.5880 -2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 -2.7083 -3.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -3.7225 -1.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8900 -4.2059 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 -4.7100 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 -5.1122 -3.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3841 -4.9100 -2.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 -5.5660 -2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 -5.9286 -3.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 -5.8720 -1.2995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9438 -7.1404 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -7.6195 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -7.2788 1.7745 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 -8.3389 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -6.1402 -1.6405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -7.1647 -2.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 -5.4785 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 -5.5180 -1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 -4.7548 0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3911 -5.0893 1.0604 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3899 -6.6227 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -4.6054 2.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -3.3475 0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -2.2448 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 -1.4495 1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -1.8443 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3161 -2.4906 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -1.9710 0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2276 -1.1505 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4030 -1.6142 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1322 0.3438 0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2334 0.8397 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8150 0.4929 3.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 0.8186 4.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 -0.1054 3.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4280 0.9692 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7786 2.3112 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4258 2.8576 1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2047 3.4649 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3154 5.1003 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3599 4.9054 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3158 4.8816 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7625 3.1782 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 2.9683 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5311 4.2342 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 5.2129 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0493 7.3012 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 7.2243 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 3.8640 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9871 6.5309 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 8.5177 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 7.5864 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 8.0792 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 4.1017 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 2.3177 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 3.8371 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 4.9992 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 6.0509 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 4.5898 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 6.0423 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 4.5627 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 5.3333 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 2.5561 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 -0.7133 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 -1.0277 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 0.5852 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -1.3425 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2276 -1.8389 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7105 -1.5875 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5293 -0.2290 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 1.5047 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 1.1758 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 1.7482 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 0.0172 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 0.7343 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 -0.3876 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2189 1.8434 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4926 2.6513 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5320 2.2767 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3504 0.5100 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3205 0.5199 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6150 2.3215 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3117 0.0881 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6787 1.0233 2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8482 3.1065 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5605 2.1447 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 -1.2922 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -3.5468 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -5.0993 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 -3.5175 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 -5.6301 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -3.9626 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 -6.1550 -3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 -4.4863 -4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3945 -5.1140 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -6.8960 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 -7.9261 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 -7.4794 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 -6.8132 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 -6.7132 -3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -7.6978 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4610 -7.8502 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 -5.2200 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 -4.8474 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 -6.9892 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 -6.9255 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3742 -6.9599 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9848 -4.6572 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 -3.1356 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -0.7297 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 -3.3969 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 -2.7855 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 -1.7970 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -2.7693 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6775 0.4369 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 1.9554 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2288 0.4104 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9957 0.0945 5.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 1.7860 4.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2225 0.2575 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
21 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
30 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
52 57 1 0
57 58 1 0
57 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
61 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 2 0
73 78 1 0
78 79 1 0
79 80 2 0
79 3 1 0
49 45 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
4 85 1 0
7 86 1 1
8 87 1 0
8 88 1 0
10 89 1 0
10 90 1 0
12 91 1 0
16 92 1 0
17 93 1 0
17 94 1 0
17 95 1 0
18 96 1 0
21 97 1 1
22 98 1 6
23 99 1 0
23100 1 0
23101 1 0
24102 1 0
24103 1 0
24104 1 0
25105 1 0
28106 1 6
29107 1 0
30108 1 6
31109 1 1
32110 1 0
32111 1 0
32112 1 0
33113 1 0
33114 1 0
34115 1 0
34116 1 0
35117 1 0
35118 1 0
36119 1 0
36120 1 0
37121 1 0
37122 1 0
38123 1 0
38124 1 0
39125 1 0
39126 1 0
40127 1 0
40128 1 0
42129 1 0
45130 1 1
46131 1 0
46132 1 0
47133 1 0
47134 1 0
48135 1 0
48136 1 0
52137 1 1
53138 1 0
53139 1 0
55140 1 0
55141 1 0
58142 1 0
58143 1 0
58144 1 0
61145 1 1
62146 1 6
63147 1 0
63148 1 0
63149 1 0
64150 1 0
65151 1 0
68152 1 6
69153 1 0
69154 1 0
69155 1 0
70156 1 0
73157 1 6
74158 1 0
74159 1 0
76160 1 0
76161 1 0
78162 1 0
M END
PDB for NP0010142 (Minutissamide B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -9.581 4.397 -0.023 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.422 4.205 -0.902 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.535 3.192 -0.653 0.00 0.00 C+0 HETATM 4 N UNK 0 -6.469 3.122 -1.573 0.00 0.00 N+0 HETATM 5 C UNK 0 -5.092 2.991 -1.380 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.505 2.108 -2.109 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.195 3.709 -0.470 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.849 4.748 0.375 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.497 5.820 -0.393 0.00 0.00 C+0 HETATM 10 N UNK 0 -6.159 6.875 0.289 0.00 0.00 N+0 HETATM 11 O UNK 0 -5.484 5.835 -1.641 0.00 0.00 O+0 HETATM 12 N UNK 0 -3.087 4.256 -1.274 0.00 0.00 N+0 HETATM 13 C UNK 0 -2.211 5.272 -0.813 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.943 6.232 -1.574 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.580 5.282 0.517 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.443 6.468 1.100 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.907 7.736 0.436 0.00 0.00 C+0 HETATM 18 N UNK 0 -1.126 4.130 1.183 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.391 3.039 0.719 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.949 1.878 0.833 0.00 0.00 O+0 HETATM 21 C UNK 0 0.930 2.954 0.112 0.00 0.00 C+0 HETATM 22 C UNK 0 1.709 4.213 -0.067 0.00 0.00 C+0 HETATM 23 C UNK 0 2.010 4.969 1.187 0.00 0.00 C+0 HETATM 24 C UNK 0 1.246 5.076 -1.217 0.00 0.00 C+0 HETATM 25 N UNK 0 0.874 2.281 -1.158 0.00 0.00 N+0 HETATM 26 C UNK 0 1.757 1.326 -1.665 0.00 0.00 C+0 HETATM 27 O UNK 0 2.332 1.574 -2.788 0.00 0.00 O+0 HETATM 28 C UNK 0 2.133 0.026 -1.066 0.00 0.00 C+0 HETATM 29 O UNK 0 1.822 -0.103 0.271 0.00 0.00 O+0 HETATM 30 C UNK 0 3.513 -0.373 -1.458 0.00 0.00 C+0 HETATM 31 C UNK 0 4.465 -0.564 -0.259 0.00 0.00 C+0 HETATM 32 C UNK 0 5.814 -1.016 -0.742 0.00 0.00 C+0 HETATM 33 C UNK 0 4.599 0.706 0.509 0.00 0.00 C+0 HETATM 34 C UNK 0 5.452 0.741 1.700 0.00 0.00 C+0 HETATM 35 C UNK 0 6.913 0.578 1.604 0.00 0.00 C+0 HETATM 36 C UNK 0 7.605 1.676 0.818 0.00 0.00 C+0 HETATM 37 C UNK 0 9.078 1.413 0.768 0.00 0.00 C+0 HETATM 38 C UNK 0 9.731 1.360 2.123 0.00 0.00 C+0 HETATM 39 C UNK 0 11.198 1.100 1.987 0.00 0.00 C+0 HETATM 40 C UNK 0 11.948 2.128 1.207 0.00 0.00 C+0 HETATM 41 Cl UNK 0 13.671 1.614 1.176 0.00 0.00 Cl+0 HETATM 42 N UNK 0 3.608 -1.430 -2.428 0.00 0.00 N+0 HETATM 43 C UNK 0 2.847 -2.588 -2.587 0.00 0.00 C+0 HETATM 44 O UNK 0 2.206 -2.708 -3.705 0.00 0.00 O+0 HETATM 45 C UNK 0 2.653 -3.723 -1.659 0.00 0.00 C+0 HETATM 46 C UNK 0 3.890 -4.206 -0.976 0.00 0.00 C+0 HETATM 47 C UNK 0 4.692 -4.710 -2.159 0.00 0.00 C+0 HETATM 48 C UNK 0 3.652 -5.112 -3.180 0.00 0.00 C+0 HETATM 49 N UNK 0 2.384 -4.910 -2.485 0.00 0.00 N+0 HETATM 50 C UNK 0 1.132 -5.566 -2.490 0.00 0.00 C+0 HETATM 51 O UNK 0 0.672 -5.929 -3.609 0.00 0.00 O+0 HETATM 52 C UNK 0 0.300 -5.872 -1.300 0.00 0.00 C+0 HETATM 53 C UNK 0 0.944 -7.140 -0.709 0.00 0.00 C+0 HETATM 54 C UNK 0 0.257 -7.620 0.488 0.00 0.00 C+0 HETATM 55 N UNK 0 0.728 -7.279 1.775 0.00 0.00 N+0 HETATM 56 O UNK 0 -0.759 -8.339 0.384 0.00 0.00 O+0 HETATM 57 N UNK 0 -1.065 -6.140 -1.641 0.00 0.00 N+0 HETATM 58 C UNK 0 -1.319 -7.165 -2.673 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.148 -5.479 -1.046 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.243 -5.518 -1.710 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.165 -4.755 0.240 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.391 -5.089 1.060 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.390 -6.623 1.184 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.194 -4.605 2.331 0.00 0.00 O+0 HETATM 65 N UNK 0 -1.885 -3.348 0.141 0.00 0.00 N+0 HETATM 66 C UNK 0 -2.686 -2.245 0.467 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.257 -1.450 1.387 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.989 -1.844 -0.105 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.316 -2.491 -1.424 0.00 0.00 C+0 HETATM 70 N UNK 0 -5.100 -1.971 0.812 0.00 0.00 N+0 HETATM 71 C UNK 0 -6.228 -1.151 0.872 0.00 0.00 C+0 HETATM 72 O UNK 0 -7.403 -1.614 1.074 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.132 0.344 0.701 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.233 0.840 1.784 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.815 0.493 3.114 0.00 0.00 C+0 HETATM 76 N UNK 0 -5.158 0.819 4.324 0.00 0.00 N+0 HETATM 77 O UNK 0 -6.920 -0.105 3.133 0.00 0.00 O+0 HETATM 78 N UNK 0 -7.428 0.969 0.683 0.00 0.00 N+0 HETATM 79 C UNK 0 -7.779 2.311 0.482 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.426 2.858 1.460 0.00 0.00 O+0 HETATM 81 H UNK 0 -10.205 3.465 0.109 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.315 5.100 -0.522 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.360 4.905 0.937 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.316 4.882 -1.733 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.763 3.178 -2.615 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.714 2.968 0.225 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.531 4.234 1.075 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.060 5.213 1.006 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.049 7.301 -0.033 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.702 7.224 1.171 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.950 3.864 -2.232 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.987 6.531 2.090 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.972 8.518 1.208 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.932 7.586 0.057 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.200 8.079 -0.335 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.403 4.102 2.225 0.00 0.00 H+0 HETATM 97 H UNK 0 1.548 2.318 0.817 0.00 0.00 H+0 HETATM 98 H UNK 0 2.731 3.837 -0.417 0.00 0.00 H+0 HETATM 99 H UNK 0 3.091 4.999 1.463 0.00 0.00 H+0 HETATM 100 H UNK 0 1.760 6.051 0.979 0.00 0.00 H+0 HETATM 101 H UNK 0 1.493 4.590 2.086 0.00 0.00 H+0 HETATM 102 H UNK 0 0.860 6.042 -0.816 0.00 0.00 H+0 HETATM 103 H UNK 0 0.422 4.563 -1.751 0.00 0.00 H+0 HETATM 104 H UNK 0 2.055 5.333 -1.935 0.00 0.00 H+0 HETATM 105 H UNK 0 0.055 2.556 -1.784 0.00 0.00 H+0 HETATM 106 H UNK 0 1.429 -0.713 -1.600 0.00 0.00 H+0 HETATM 107 H UNK 0 1.931 -1.028 0.547 0.00 0.00 H+0 HETATM 108 H UNK 0 3.956 0.585 -1.922 0.00 0.00 H+0 HETATM 109 H UNK 0 4.041 -1.343 0.430 0.00 0.00 H+0 HETATM 110 H UNK 0 6.228 -1.839 -0.078 0.00 0.00 H+0 HETATM 111 H UNK 0 5.710 -1.587 -1.729 0.00 0.00 H+0 HETATM 112 H UNK 0 6.529 -0.229 -0.973 0.00 0.00 H+0 HETATM 113 H UNK 0 5.023 1.505 -0.205 0.00 0.00 H+0 HETATM 114 H UNK 0 3.604 1.176 0.774 0.00 0.00 H+0 HETATM 115 H UNK 0 5.286 1.748 2.220 0.00 0.00 H+0 HETATM 116 H UNK 0 5.077 0.017 2.491 0.00 0.00 H+0 HETATM 117 H UNK 0 7.306 0.734 2.671 0.00 0.00 H+0 HETATM 118 H UNK 0 7.317 -0.388 1.323 0.00 0.00 H+0 HETATM 119 H UNK 0 7.219 1.843 -0.177 0.00 0.00 H+0 HETATM 120 H UNK 0 7.493 2.651 1.380 0.00 0.00 H+0 HETATM 121 H UNK 0 9.532 2.277 0.216 0.00 0.00 H+0 HETATM 122 H UNK 0 9.350 0.510 0.203 0.00 0.00 H+0 HETATM 123 H UNK 0 9.320 0.520 2.744 0.00 0.00 H+0 HETATM 124 H UNK 0 9.615 2.321 2.676 0.00 0.00 H+0 HETATM 125 H UNK 0 11.312 0.088 1.535 0.00 0.00 H+0 HETATM 126 H UNK 0 11.679 1.023 2.994 0.00 0.00 H+0 HETATM 127 H UNK 0 11.848 3.107 1.712 0.00 0.00 H+0 HETATM 128 H UNK 0 11.560 2.145 0.168 0.00 0.00 H+0 HETATM 129 H UNK 0 4.387 -1.292 -3.161 0.00 0.00 H+0 HETATM 130 H UNK 0 1.808 -3.547 -0.956 0.00 0.00 H+0 HETATM 131 H UNK 0 3.595 -5.099 -0.385 0.00 0.00 H+0 HETATM 132 H UNK 0 4.421 -3.518 -0.346 0.00 0.00 H+0 HETATM 133 H UNK 0 5.239 -5.630 -1.860 0.00 0.00 H+0 HETATM 134 H UNK 0 5.402 -3.963 -2.539 0.00 0.00 H+0 HETATM 135 H UNK 0 3.783 -6.155 -3.521 0.00 0.00 H+0 HETATM 136 H UNK 0 3.640 -4.486 -4.073 0.00 0.00 H+0 HETATM 137 H UNK 0 0.395 -5.114 -0.502 0.00 0.00 H+0 HETATM 138 H UNK 0 2.007 -6.896 -0.407 0.00 0.00 H+0 HETATM 139 H UNK 0 1.085 -7.926 -1.488 0.00 0.00 H+0 HETATM 140 H UNK 0 0.170 -7.479 2.634 0.00 0.00 H+0 HETATM 141 H UNK 0 1.651 -6.813 1.916 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.514 -6.713 -3.664 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.266 -7.698 -2.413 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.461 -7.850 -2.796 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.314 -5.220 0.838 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.338 -4.847 0.584 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.244 -6.989 0.151 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.602 -6.926 1.894 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.374 -6.960 1.580 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.985 -4.657 2.905 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.902 -3.136 -0.234 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.961 -0.730 -0.347 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.918 -3.397 -1.223 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.394 -2.785 -1.924 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.898 -1.797 -2.088 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.053 -2.769 1.502 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.678 0.437 -0.319 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.224 1.955 1.757 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.229 0.410 1.713 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.996 0.095 5.040 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.842 1.786 4.486 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.223 0.258 0.867 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 CONECT 3 2 4 79 CONECT 4 3 5 85 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 12 86 CONECT 8 7 9 87 88 CONECT 9 8 10 11 CONECT 10 9 89 90 CONECT 11 9 CONECT 12 7 13 91 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 18 CONECT 16 15 17 92 CONECT 17 16 93 94 95 CONECT 18 15 19 96 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 97 CONECT 22 21 23 24 98 CONECT 23 22 99 100 101 CONECT 24 22 102 103 104 CONECT 25 21 26 105 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 106 CONECT 29 28 107 CONECT 30 28 31 42 108 CONECT 31 30 32 33 109 CONECT 32 31 110 111 112 CONECT 33 31 34 113 114 CONECT 34 33 35 115 116 CONECT 35 34 36 117 118 CONECT 36 35 37 119 120 CONECT 37 36 38 121 122 CONECT 38 37 39 123 124 CONECT 39 38 40 125 126 CONECT 40 39 41 127 128 CONECT 41 40 CONECT 42 30 43 129 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 49 130 CONECT 46 45 47 131 132 CONECT 47 46 48 133 134 CONECT 48 47 49 135 136 CONECT 49 48 50 45 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 57 137 CONECT 53 52 54 138 139 CONECT 54 53 55 56 CONECT 55 54 140 141 CONECT 56 54 CONECT 57 52 58 59 CONECT 58 57 142 143 144 CONECT 59 57 60 61 CONECT 60 59 CONECT 61 59 62 65 145 CONECT 62 61 63 64 146 CONECT 63 62 147 148 149 CONECT 64 62 150 CONECT 65 61 66 151 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 152 CONECT 69 68 153 154 155 CONECT 70 68 71 156 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 78 157 CONECT 74 73 75 158 159 CONECT 75 74 76 77 CONECT 76 75 160 161 CONECT 77 75 CONECT 78 73 79 162 CONECT 79 78 80 3 CONECT 80 79 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 4 CONECT 86 7 CONECT 87 8 CONECT 88 8 CONECT 89 10 CONECT 90 10 CONECT 91 12 CONECT 92 16 CONECT 93 17 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 21 CONECT 98 22 CONECT 99 23 CONECT 100 23 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 24 CONECT 105 25 CONECT 106 28 CONECT 107 29 CONECT 108 30 CONECT 109 31 CONECT 110 32 CONECT 111 32 CONECT 112 32 CONECT 113 33 CONECT 114 33 CONECT 115 34 CONECT 116 34 CONECT 117 35 CONECT 118 35 CONECT 119 36 CONECT 120 36 CONECT 121 37 CONECT 122 37 CONECT 123 38 CONECT 124 38 CONECT 125 39 CONECT 126 39 CONECT 127 40 CONECT 128 40 CONECT 129 42 CONECT 130 45 CONECT 131 46 CONECT 132 46 CONECT 133 47 CONECT 134 47 CONECT 135 48 CONECT 136 48 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 55 CONECT 141 55 CONECT 142 58 CONECT 143 58 CONECT 144 58 CONECT 145 61 CONECT 146 62 CONECT 147 63 CONECT 148 63 CONECT 149 63 CONECT 150 64 CONECT 151 65 CONECT 152 68 CONECT 153 69 CONECT 154 69 CONECT 155 69 CONECT 156 70 CONECT 157 73 CONECT 158 74 CONECT 159 74 CONECT 160 76 CONECT 161 76 CONECT 162 78 MASTER 0 0 0 0 0 0 0 0 162 0 326 0 END SMILES for NP0010142 (Minutissamide B)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Cl)C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H] INCHI for NP0010142 (Minutissamide B)InChI=1S/C51H82ClN13O15/c1-9-29-43(72)59-31(22-35(53)67)45(74)56-27(6)42(71)63-40(28(7)66)51(80)64(8)34(24-37(55)69)50(79)65-21-17-19-33(65)47(76)62-39(26(5)18-15-13-11-12-14-16-20-52)41(70)49(78)61-38(25(3)4)48(77)58-30(10-2)44(73)60-32(23-36(54)68)46(75)57-29/h9-10,25-28,31-34,38-41,66,70H,11-24H2,1-8H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,56,74)(H,57,75)(H,58,77)(H,59,72)(H,60,73)(H,61,78)(H,62,76)(H,63,71)/b29-9+,30-10+/t26-,27+,28+,31-,32-,33-,34-,38-,39+,40-,41+/m0/s1 3D Structure for NP0010142 (Minutissamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82ClN13O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1152.7400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1151.57419 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2S)-10-chlorodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1R)-1-hydroxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(3R,4R,7S,10E,13S,16E,19S,22R,25S,28S,33aS)-19,28-bis(carbamoylmethyl)-3-[(2S)-10-chlorodecan-2-yl]-10,16-diethylidene-4-hydroxy-25-[(1R)-1-hydroxyethyl]-7-isopropyl-22,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1\NC(=O)[C@H](CC(N)=O)NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O)[C@@H](C)CCCCCCCCCl)C(C)C)=C/C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82ClN13O15/c1-9-29-43(72)59-31(22-35(53)67)45(74)56-27(6)42(71)63-40(28(7)66)51(80)64(8)34(24-37(55)69)50(79)65-21-17-19-33(65)47(76)62-39(26(5)18-15-13-11-12-14-16-20-52)41(70)49(78)61-38(25(3)4)48(77)58-30(10-2)44(73)60-32(23-36(54)68)46(75)57-29/h9-10,25-28,31-34,38-41,66,70H,11-24H2,1-8H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,56,74)(H,57,75)(H,58,77)(H,59,72)(H,60,73)(H,61,78)(H,62,76)(H,63,71)/b29-9+,30-10+/t26-,27+,28+,31-,32-,33-,34-,38-,39+,40-,41+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BVPWTFZHTABZAH-IXKBYUEASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003848 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26628894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53467209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 69902 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
